N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide

C24H25N5O3S2 — CID 1265413

IUPACN-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)NCc1ccco1
InChIInChI=1S/C24H25N5O3S2/c30-18(25-12-15-4-3-9-32-15)13-33-24-21-20(26-14-27-24)19-16-5-1-2-6-17(16)22(28-23(19)34-21)29-7-10-31-11-8-29/h3-4,9,14H,1-2,5-8,10-13H2,(H,25,30)
InChIKeyFRBXCVPWEKEFKO-UHFFFAOYSA-N
MW495.63 g/mol
LogP3.96
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide (PubChem CID 1265413) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide
PubChem CID1265413
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC NameN-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)NCc1ccco1
InChIInChI=1S/C24H25N5O3S2/c30-18(25-12-15-4-3-9-32-15)13-33-24-21-20(26-14-27-24)19-16-5-1-2-6-17(16)22(28-23(19)34-21)29-7-10-31-11-8-29/h3-4,9,14H,1-2,5-8,10-13H2,(H,25,30)
InChIKeyFRBXCVPWEKEFKO-UHFFFAOYSA-N
XLogP3.96
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide (CID 1265413) is N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide is O=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide?
The InChIKey is FRBXCVPWEKEFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c30-18(25-12-15-4-3-9-32-15)13-33-24-21-20(26-14-27-24)19-16-5-1-2-6-17(16)22(28-23(19)34-21)29-7-10-31-11-8-29/h3-4,9,14H,1-2,5-8,10-13H2,(H,25,30).
What are the key properties of N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide has a molecular weight of 495.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide is sourced from PubChem (CID 1265413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).